CID 126

4-hydroxybenzaldehyde

Structural Information

Molecular Formula
C7H6O2
SMILES
C1=CC(=CC=C1C=O)O
InChI
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChIKey
RGHHSNMVTDWUBI-UHFFFAOYSA-N
Compound name
4-hydroxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

456
References

49720
Patents

122.03678 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.04406 119.5
[M+Na]+ 145.02600 128.6
[M-H]- 121.02950 122.5
[M+NH4]+ 140.07060 141.4
[M+K]+ 160.99994 126.8
[M+H-H2O]+ 105.03404 114.8
[M+HCOO]- 167.03498 144.0
[M+CH3COO]- 181.05063 166.8
[M+Na-2H]- 143.01145 127.8
[M]+ 122.03623 119.4
[M]- 122.03733 119.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe